LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-394-g03ab36a37d) using 1 OpenMP thread(s) per MPI task units metal atom_style atomic boundary p p p lattice diamond 5.4309 Lattice spacing in x,y,z = 5.4309 5.4309 5.4309 region box block 0 10 0 10 0 10 create_box 1 box Created orthogonal box = (0 0 0) to (54.309 54.309 54.309) 1 by 1 by 1 MPI processor grid mass 1 28.0855 create_atoms 1 box basis 1 1 basis 2 1 basis 3 1 basis 4 1 basis 5 1 basis 6 1 basis 7 1 basis 8 1 Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.309 54.309 54.309) create_atoms CPU = 0.001 seconds pair_style sw pair_coeff * * Si.sw Si Reading sw potential file Si.sw with DATE: 2007-06-11 neighbor 2.0 bin neigh_modify every 5 delay 0 check yes fix 1 all nve fix twotemp all ttm/mod 1354684 Si.ttm_mod 10 10 10 set 1000.0 # outfile 100 T_out.txt compute pe all pe/atom compute ke all ke/atom timestep 0.0001 thermo 100 thermo_style custom step temp etotal f_twotemp[1] f_twotemp[2] thermo_modify format float "%20.16g" run 1000 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - fix ttm/mod command: doi:10.1088/0953-8984/26/47/475401, doi:10.1002/ctpp.201310025 @article{Pisarev2014, author = {Pisarev, V. V. and Starikov, S. V.}, title = {Atomistic Simulation of Ion Track Formation in {UO$_2$}.}, journal = {J.~Phys.\ Condens.\ Matter}, volume = {26}, number = {47}, pages = {475401}, year = {2014} } @article{Norman2013, author = {Norman, G. E. and Starikov, S. V. and Stegailov, V. V. and Saitov, I. M. and Zhilyaev, P. A.}, title = {Atomistic Modeling of Warm Dense Matter in the Two-Temperature State}, journal = {Contrib.\ Plasma Phys.}, number = {2}, volume = {53}, pages = {129--139}, year = {2013} } CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update: every = 5 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair sw, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.433 | 4.433 | 4.433 Mbytes Step Temp TotEng f_twotemp[1] f_twotemp[2] 0 0 -34692.79996100604 -52.79390940511979 0 100 1.255921182965094 -34691.22889627319 -54.38067722556279 0.004868249873095404 200 1.858362347834853 -34689.5405389424 -56.09419523244324 0.01649190747838086 300 2.581575104085017 -34687.9650112138 -57.69350558275053 0.01683584513983131 400 3.47533128765632 -34686.2796683925 -59.40465113478642 0.005727647825729662 500 4.080137293185865 -34684.25857873315 -61.46449138661911 0.005828121949923951 600 4.816104423494803 -34682.51412688349 -63.25804498666959 0.02397283419020746 700 5.937291156573137 -34680.64941595491 -65.17152689673857 0.02604017750117964 800 6.487028971399661 -34678.87151939966 -66.99420300650799 0.009720189851817886 900 7.461479797687167 -34677.29259652842 -68.63442522233655 0.02576822683306545 1000 8.696444335455215 -34675.39247806347 -70.59264558122587 0.0147252863003017 Loop time of 5.11497 on 1 procs for 1000 steps with 8000 atoms Performance: 1.689 ns/day, 14.208 hours/ns, 195.505 timesteps/s, 1.564 Matom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3498 | 4.3498 | 4.3498 | 0.0 | 85.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037981 | 0.037981 | 0.037981 | 0.0 | 0.74 Output | 0.0025641 | 0.0025641 | 0.0025641 | 0.0 | 0.05 Modify | 0.71279 | 0.71279 | 0.71279 | 0.0 | 13.94 Other | | 0.01179 | | | 0.23 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:05